CID 233572

7511-47-9

Structural Information

Molecular Formula
C22H36O2
SMILES
CC(C)(C)CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)CC(C)(C)C
InChI
InChI=1S/C22H36O2/c1-19(2,3)13-21(7,8)15-11-18(24)16(12-17(15)23)22(9,10)14-20(4,5)6/h11-12H,13-14H2,1-10H3
InChIKey
RLNQIORMPFHCHW-UHFFFAOYSA-N
Compound name
2,5-bis(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

332.27155 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.27883 179.3
[M+Na]+ 355.26077 185.3
[M-H]- 331.26427 182.8
[M+NH4]+ 350.30537 194.5
[M+K]+ 371.23471 183.0
[M+H-H2O]+ 315.26881 175.0
[M+HCOO]- 377.26975 192.8
[M+CH3COO]- 391.28540 217.3
[M+Na-2H]- 353.24622 182.7
[M]+ 332.27100 183.3
[M]- 332.27210 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe